62092
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.6588   -0.5143   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -1.8591    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.7297   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.7829   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    1.2861    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.0284   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -1.1507    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.2084   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    0.3945    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.2366   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    1.1096   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.9313    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    1.4148   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    0.7203    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.2475   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -1.1801   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -1.3122    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    2.3588    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.7884    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    1.1559    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    2.1063   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.5479    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    0.6663   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -2.2777   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    1.9028   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -1.7357    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    2.4519   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    1.6195    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -0.0927    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    0.8880    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62092

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
5
25
7
14
12
11
6
31
4
29
9
22
30
27
13
8
10
24
28
16
3
2
15
19
17
18
20
26
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
4 0.06
7 0.66
8 0.08
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000F28C00000005

>  <PUBCHEM_MMFF94_ENERGY>
37.8838

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 10375594862336796520
10608611 8 18339075991003282644
11031198 65 16056598716429189951
11132069 177 18334572468679892756
11769659 78 8142084251684284503
12251169 10 18259988188400076837
12346645 44 18407758140447434346
12932764 1 18262795168645230439
13214271 11 18336829783590373255
13380535 21 18413389834562379182
13549 16 11383839250831765283
14445660 50 18412269423961052123
14911166 2 11671782650396350805
14993402 34 12607406572430843623
15775835 57 18413108372654946296
16945 1 17967818236706506671
17834072 33 17846492652146627581
18186145 218 18409728443936147286
201361 129 18263645074106580426
20279233 1 8070026683685406620
20528008 55 18410570669922021413
20645476 183 14979951471702755197
21119208 17 15482676783930074124
21652331 79 18410293596875748173
22485316 2 12613046006403766955
22959321 45 18260829319306616020
23557571 272 17987527068217427727
23559900 14 18262519191237311966
2748010 2 17898287200087886959
449060 50 18335143081092295077
449060 62 18412265016876304437
53812653 166 18411418418729637496
7364860 26 18268711602202408414
74978 22 12175608607711485990
76465 3 12540989546263780753
9882013 296 17603584144764510060

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.86
1.66
0.92
0.74
0.18
-0.12
-3.14
-0.94
0.23
-0.21
0.26
-0.09
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.57

>  <PUBCHEM_SHAPE_VOLUME>
161.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
